tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate

C11H21N3O3S — CID 87593874

IUPACtert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(S)C(N)=O)CC1
InChIInChI=1S/C11H21N3O3S/c1-11(2,3)17-10(16)13-6-4-8(5-7-13)14(18)9(12)15/h8,18H,4-7H2,1-3H3,(H2,12,15)
InChIKeyPDQNCZNWKCFNEQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.61
Rot. Bonds1

About tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate

tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate (PubChem CID 87593874) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate
PubChem CID87593874
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Nametert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(S)C(N)=O)CC1
InChIInChI=1S/C11H21N3O3S/c1-11(2,3)17-10(16)13-6-4-8(5-7-13)14(18)9(12)15/h8,18H,4-7H2,1-3H3,(H2,12,15)
InChIKeyPDQNCZNWKCFNEQ-UHFFFAOYSA-N
XLogP1.61
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[methoxycarbonyl(methyl)amino]piperidine-1-carboxylate
CID 18187514
tert-butyl 4-[amino(ethanehydrazonoyl)amino]piperidine-1-carboxylate
CID 135161885
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate (CID 87593874) is tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(S)C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate?
The InChIKey is PDQNCZNWKCFNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-11(2,3)17-10(16)13-6-4-8(5-7-13)14(18)9(12)15/h8,18H,4-7H2,1-3H3,(H2,12,15).
What are the key properties of tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[carbamoyl(sulfanyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 87593874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).